4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

C27H32FN3O4 — CID 42236300

IUPAC4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
SMILESCOc1cc(C[C@@]2(CCC(=O)N3CCN(Cc4ccc(C)cc4)C(=O)C3)CCC(=O)N2)ccc1F
InChIInChI=1S/C27H32FN3O4/c1-19-3-5-20(6-4-19)17-30-13-14-31(18-26(30)34)25(33)10-12-27(11-9-24(32)29-27)16-21-7-8-22(28)23(15-21)35-2/h3-8,15H,9-14,16-18H2,1-2H3,(H,29,32)/t27-/m0/s1
InChIKeyKDJRNQOYSOKEKK-MHZLTWQESA-N
MW481.57 g/mol
LogP2.99
Rot. Bonds8

About 4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one (PubChem CID 42236300) has the molecular formula C27H32FN3O4 and a molecular weight of 481.57 g/mol. Its IUPAC name is 4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
PubChem CID42236300
Molecular FormulaC27H32FN3O4
Molecular Weight481.57 g/mol
Exact Mass481.24
IUPAC Name4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
SMILESCOc1cc(C[C@@]2(CCC(=O)N3CCN(Cc4ccc(C)cc4)C(=O)C3)CCC(=O)N2)ccc1F
InChIInChI=1S/C27H32FN3O4/c1-19-3-5-20(6-4-19)17-30-13-14-31(18-26(30)34)25(33)10-12-27(11-9-24(32)29-27)16-21-7-8-22(28)23(15-21)35-2/h3-8,15H,9-14,16-18H2,1-2H3,(H,29,32)/t27-/m0/s1
InChIKeyKDJRNQOYSOKEKK-MHZLTWQESA-N
XLogP2.99
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-fluorophenyl)methyl]-4-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one
CID 42163297
(5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 42168825
4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 45182854
5-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 45240558
4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one
CID 26352494
(5S)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42366712
(5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42434770
(5S)-5-[3-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 42406236
1-[(3-methoxyphenyl)methyl]-4-[3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl]piperazin-2-one
CID 26322037
5-[(4-fluorophenyl)methyl]-5-[3-[4-(2-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45181644
5-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 45180961
N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42449551

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one (CID 42236300) is 4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one is COc1cc(C[C@@]2(CCC(=O)N3CCN(Cc4ccc(C)cc4)C(=O)C3)CCC(=O)N2)ccc1F.
What is the InChIKey of 4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one?
The InChIKey is KDJRNQOYSOKEKK-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32FN3O4/c1-19-3-5-20(6-4-19)17-30-13-14-31(18-26(30)34)25(33)10-12-27(11-9-24(32)29-27)16-21-7-8-22(28)23(15-21)35-2/h3-8,15H,9-14,16-18H2,1-2H3,(H,29,32)/t27-/m0/s1.
What are the key properties of 4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one?
4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one has a molecular weight of 481.57 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 42236300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).